MSBNK-CASMI_2016-SM880251.txt

ACCESSION: MSBNK-CASMI_2016-SM880251
RECORD_TITLE: Benzophenone-4; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8802
CH$NAME: Benzophenone-4
CH$NAME: Sulisobenzone
CH$NAME: 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O6S
CH$EXACT_MASS: 308.03546
CH$SMILES: COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
CH$LINK: CAS 6628-37-1
CH$LINK: PUBCHEM CID:19988
CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18829
CH$LINK: COMPTOX DTXSID2042436
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.224 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 307.0281
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0282
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-0049000000-ad08ab192ca26f47f98f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0004 C6H2O3- 1 122.0009 -4.46
  145.0295 C9H5O2- 1 145.0295 0.22
  149.0245 C8H5O3- 1 149.0244 0.61
  149.996 C7H2O4- 1 149.9959 0.74
  154.0423 C11H6O- 1 154.0424 -1.06
  155.0504 C11H7O- 1 155.0502 1.08
  157.968 C5H2O4S- 1 157.9679 0.27
  158.0375 C10H6O2- 1 158.0373 1.02
  169.0297 C11H5O2- 1 169.0295 1.41
  182.0374 C12H6O2- 1 182.0373 0.59
  183.0451 C12H7O2- 1 183.0452 -0.27
  184.0529 C12H8O2- 1 184.053 -0.22
  185.9629 C6H2O5S- 1 185.9628 0.44
  186.0323 C11H6O3- 1 186.0322 0.5
  197.0248 C12H5O3- 1 197.0244 1.77
  198.0324 C12H6O3- 1 198.0322 0.57
  199.04 C12H7O3- 1 199.0401 -0.23
  200.0479 C12H8O3- 1 200.0479 0.27
  200.9863 C7H5O5S- 1 200.9863 -0.21
  201.9944 C7H6O5S- 1 201.9941 1.04
  210.0323 C13H6O3- 1 210.0322 0.32
  211.0402 C13H7O3- 1 211.0401 0.43
  212.0481 C13H8O3- 1 212.0479 0.76
  213.9578 C7H2O6S- 1 213.9578 0.25
  226.0275 C13H6O4- 1 226.0272 1.7
  227.0714 C14H11O3- 1 227.0714 0.35
  228.0429 C13H8O4- 1 228.0428 0.29
  228.9813 C8H5O6S- 1 228.9812 0.27
  263.002 C12H7O5S- 1 263.002 0.02
  264.0099 C12H8O5S- 1 264.0098 0.52
  275.0021 C13H7O5S- 1 275.002 0.47
  290.997 C13H7O6S- 1 290.9969 0.45
  292.0048 C13H8O6S- 1 292.0047 0.3
  307.0282 C14H11O6S- 1 307.0282 0.21
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  122.0004 94520.8 3
  145.0295 199094.5 7
  149.0245 29066.4 1
  149.996 101746.7 4
  154.0423 56365 2
  155.0504 40405.2 1
  157.968 35999.9 1
  158.0375 104375.1 4
  169.0297 33467.8 1
  182.0374 1055429.8 41
  183.0451 139370.1 5
  184.0529 173109.2 6
  185.9629 148959.6 5
  186.0323 36303 1
  197.0248 50250 1
  198.0324 131388 5
  199.04 158525.5 6
  200.0479 434588.5 17
  200.9863 78946.9 3
  201.9944 37012 1
  210.0323 663943.7 26
  211.0402 2043986.8 80
  212.0481 433143.4 17
  213.9578 498722 19
  226.0275 56098.2 2
  227.0714 2336224.5 92
  228.0429 1459798.6 57
  228.9813 850039.3 33
  263.002 384800.4 15
  264.0099 462057 18
  275.0021 31609 1
  290.997 1352378.1 53
  292.0048 241342.8 9
  307.0282 25332260 999
//